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PUBCHEM-ZINC05475180

 MMsINC code: MMs03279823
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-3-27-16-11-13(9-10-15(16)24)18-17(12(2)21-20(26)23-18)19(25)22-14-7-5-4-6-8-14/h4-11,18,24H,3H2,1-2H3,(H,22,25)(H2,21,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.12146  SlogP: 3.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23484  Sterimol/B1: 2.56673  Sterimol/B2: 4.39374  Sterimol/B3: 6.08101
  Sterimol/B4: 8.5317  Sterimol/L: 13.8415 
 
 Surface and Volume Properties
  Accessible surface: 616.379  Positive charged surface: 371.944  Negative charged surface: 244.435  Volume: 344.625
  Hydrophobic surface: 416.997  Hydrophilic surface: 199.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.